Electronic structure, nonlinear optical properties, and vibrational analysis of gemifloxacin by density functional theory

Abstract

The non-linear optical properties of gemifloxacin (CN have been examined using density functional theory (DFT). The molecular HOMO, LUMO composition, their respective energy gaps, MESP contours/surfaces have also been drawn to explain the activity of gemifloxacin. The equilibrium geometries and harmonic frequencies of title molecule was determined and analyzed at DFT/B3LYP level employing the 6-31G(d,p) basis set. The skeleton of both the optimized molecules is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed. © 2012 Shamoon Ahmad Siddiqui et al.